ethyl 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate

• ChemBase编号: 404310
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(N2CCN(Cc3ncccc3C)CC2)occ1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1coc(n1)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H22N4O3/c1-3-23-16(22)15-12-24-17(19-15)21-9-7-20(8-10-21)11-14-13(2)5-4-6-18-14/h4-6,12H,3,7-11H2,1-2H3
• InChIKey: UEDJCOBPYVSOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-1,3-oxazole-4-carboxylate
• 别名: ethyl 2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-1,3-oxazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7294606
• LogD (pH = 7.4): 2.3824563
• Log P: 2.20238
• 摩尔折射率: 90.096 cm^3
• 极化性: 34.213737 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: 0.16
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6